[3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine

C13H14Br2N2OS — CID 107741218

IUPAC[3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine
SMILESCc1nc(COc2c(Br)cc(CN)cc2Br)sc1C
InChIInChI=1S/C13H14Br2N2OS/c1-7-8(2)19-12(17-7)6-18-13-10(14)3-9(5-16)4-11(13)15/h3-4H,5-6,16H2,1-2H3
InChIKeyWBQJLGINJRLQPW-UHFFFAOYSA-N
MW406.14 g/mol
LogP4.32
Rot. Bonds4

About [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine

[3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine (PubChem CID 107741218) has the molecular formula C13H14Br2N2OS and a molecular weight of 406.14 g/mol. Its IUPAC name is [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine
PubChem CID107741218
Molecular FormulaC13H14Br2N2OS
Molecular Weight406.14 g/mol
Exact Mass403.92
IUPAC Name[3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine
SMILESCc1nc(COc2c(Br)cc(CN)cc2Br)sc1C
InChIInChI=1S/C13H14Br2N2OS/c1-7-8(2)19-12(17-7)6-18-13-10(14)3-9(5-16)4-11(13)15/h3-4H,5-6,16H2,1-2H3
InChIKeyWBQJLGINJRLQPW-UHFFFAOYSA-N
XLogP4.32
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine (CID 107741218) is [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine is Cc1nc(COc2c(Br)cc(CN)cc2Br)sc1C.
What is the InChIKey of [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine?
The InChIKey is WBQJLGINJRLQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2OS/c1-7-8(2)19-12(17-7)6-18-13-10(14)3-9(5-16)4-11(13)15/h3-4H,5-6,16H2,1-2H3.
What are the key properties of [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine?
[3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine has a molecular weight of 406.14 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 107741218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).